tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate

C24H31NO3S — CID 71527412

IUPACtert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate
SMILESC=CC[C@@H](OCc1ccccc1)[C@@H](CSc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO3S/c1-5-12-22(27-17-19-13-8-6-9-14-19)21(25-23(26)28-24(2,3)4)18-29-20-15-10-7-11-16-20/h5-11,13-16,21-22H,1,12,17-18H2,2-4H3,(H,25,26)/t21-,22-/m1/s1
InChIKeyKYHGRDVUHIHCKU-FGZHOGPDSA-N
MW413.58 g/mol
LogP5.83
Rot. Bonds10

About tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate (PubChem CID 71527412) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate
PubChem CID71527412
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Nametert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate
SMILESC=CC[C@@H](OCc1ccccc1)[C@@H](CSc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO3S/c1-5-12-22(27-17-19-13-8-6-9-14-19)21(25-23(26)28-24(2,3)4)18-29-20-15-10-7-11-16-20/h5-11,13-16,21-22H,1,12,17-18H2,2-4H3,(H,25,26)/t21-,22-/m1/s1
InChIKeyKYHGRDVUHIHCKU-FGZHOGPDSA-N
XLogP5.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid
CID 23446086
[(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate
CID 53354852
tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
4-O-tert-butyl 1-O-[(2S,3R)-3-phenylmethoxyhex-5-en-2-yl] (2R)-2-methylbutanedioate
CID 157380903
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
CID 57287716
benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate
CID 11234457

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate (CID 71527412) is tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate is C=CC[C@@H](OCc1ccccc1)[C@@H](CSc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate?
The InChIKey is KYHGRDVUHIHCKU-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-5-12-22(27-17-19-13-8-6-9-14-19)21(25-23(26)28-24(2,3)4)18-29-20-15-10-7-11-16-20/h5-11,13-16,21-22H,1,12,17-18H2,2-4H3,(H,25,26)/t21-,22-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate has a molecular weight of 413.58 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate is sourced from PubChem (CID 71527412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).